ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate

C21H23F3N4O3 — CID 55844206

IUPACethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H23F3N4O3/c1-2-31-20(30)27-16-8-5-11-28(13-16)19(29)17-9-4-10-25-18(17)26-15-7-3-6-14(12-15)21(22,23)24/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3,(H,25,26)(H,27,30)
InChIKeyWGOWCZXPIZJUEZ-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.19
Rot. Bonds5

About ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate

ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate (PubChem CID 55844206) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate
PubChem CID55844206
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Nameethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H23F3N4O3/c1-2-31-20(30)27-16-8-5-11-28(13-16)19(29)17-9-4-10-25-18(17)26-15-7-3-6-14(12-15)21(22,23)24/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3,(H,25,26)(H,27,30)
InChIKeyWGOWCZXPIZJUEZ-UHFFFAOYSA-N
XLogP4.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139
(3-methylpiperazin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 119576762
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 97077466
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
ethyl N-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]carbamate
CID 87018917
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605
N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 119450033
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 94140906
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55460419

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate (CID 55844206) is ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is WGOWCZXPIZJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-31-20(30)27-16-8-5-11-28(13-16)19(29)17-9-4-10-25-18(17)26-15-7-3-6-14(12-15)21(22,23)24/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3,(H,25,26)(H,27,30).
What are the key properties of ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate?
ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 436.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 55844206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).